3-O-butanoyl 1-O,2-O-dihexyl 2-hydroxynonane-1,2,3-tricarboxylate

C28H50O8 — CID 10128480

IUPAC3-O-butanoyl 1-O,2-O-dihexyl 2-hydroxynonane-1,2,3-tricarboxylate
SMILESCCCCCCOC(=O)CC(O)(C(=O)OCCCCCC)C(CCCCCC)C(=O)OC(=O)CCC
InChIInChI=1S/C28H50O8/c1-5-9-12-15-19-23(26(31)36-24(29)18-8-4)28(33,27(32)35-21-17-14-11-7-3)22-25(30)34-20-16-13-10-6-2/h23,33H,5-22H2,1-4H3
InChIKeyHOHRRLCXZCODHL-UHFFFAOYSA-N
MW514.70 g/mol
LogP5.81
Rot. Bonds22

About 3-O-butanoyl 1-O,2-O-dihexyl 2-hydroxynonane-1,2,3-tricarboxylate

3-O-butanoyl 1-O,2-O-dihexyl 2-hydroxynonane-1,2,3-tricarboxylate (PubChem CID 10128480) has the molecular formula C28H50O8 and a molecular weight of 514.70 g/mol. Its IUPAC name is 3-O-butanoyl 1-O,2-O-dihexyl 2-hydroxynonane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name3-O-butanoyl 1-O,2-O-dihexyl 2-hydroxynonane-1,2,3-tricarboxylate
PubChem CID10128480
Molecular FormulaC28H50O8
Molecular Weight514.70 g/mol
Exact Mass514.35
IUPAC Name3-O-butanoyl 1-O,2-O-dihexyl 2-hydroxynonane-1,2,3-tricarboxylate
SMILESCCCCCCOC(=O)CC(O)(C(=O)OCCCCCC)C(CCCCCC)C(=O)OC(=O)CCC
InChIInChI=1S/C28H50O8/c1-5-9-12-15-19-23(26(31)36-24(29)18-8-4)28(33,27(32)35-21-17-14-11-7-3)22-25(30)34-20-16-13-10-6-2/h23,33H,5-22H2,1-4H3
InChIKeyHOHRRLCXZCODHL-UHFFFAOYSA-N
XLogP5.81
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.70
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tributyl 2-hydroxynonane-1,2,3-tricarboxylate
CID 155672498
2-(1-hexanoyloxy-1-oxooctadecan-2-yl)-2-hydroxybutanedioic acid
CID 121388031
2-(1-hexanoyloxy-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387962
trioctyl 2-hydroxy-4-oxopentane-1,2,3-tricarboxylate
CID 22287942
1-O-butanoyl 2-O,3-O-dihexyl 2-hexoxypropane-1,2,3-tricarboxylate
CID 87290635
tributyl 2-hydroxy-4-oxoheptadecane-1,2,3-tricarboxylate
CID 141498959
tributyl 2-hydroxy-4-oxotricosane-1,2,3-tricarboxylate
CID 141498942
triundecyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 121388150
pentadecyl butanoate
CID 560582
2-(1-hexanoyloxy-18-methyl-1-oxononadecan-2-yl)-2-hydroxybutanedioic acid
CID 121387858
2-O-butyl 1-O,3-O-diheptyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 126563397
tris(4-tridecanoyloxybutyl) 2-hydroxypropane-1,2,3-tricarboxylate
CID 176560982

Frequently Asked Questions

What is the IUPAC name of 3-O-butanoyl 1-O,2-O-dihexyl 2-hydroxynonane-1,2,3-tricarboxylate?
The IUPAC name of 3-O-butanoyl 1-O,2-O-dihexyl 2-hydroxynonane-1,2,3-tricarboxylate (CID 10128480) is 3-O-butanoyl 1-O,2-O-dihexyl 2-hydroxynonane-1,2,3-tricarboxylate.
What is the SMILES notation for 3-O-butanoyl 1-O,2-O-dihexyl 2-hydroxynonane-1,2,3-tricarboxylate?
The canonical SMILES for 3-O-butanoyl 1-O,2-O-dihexyl 2-hydroxynonane-1,2,3-tricarboxylate is CCCCCCOC(=O)CC(O)(C(=O)OCCCCCC)C(CCCCCC)C(=O)OC(=O)CCC.
What is the InChIKey of 3-O-butanoyl 1-O,2-O-dihexyl 2-hydroxynonane-1,2,3-tricarboxylate?
The InChIKey is HOHRRLCXZCODHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O8/c1-5-9-12-15-19-23(26(31)36-24(29)18-8-4)28(33,27(32)35-21-17-14-11-7-3)22-25(30)34-20-16-13-10-6-2/h23,33H,5-22H2,1-4H3.
What are the key properties of 3-O-butanoyl 1-O,2-O-dihexyl 2-hydroxynonane-1,2,3-tricarboxylate?
3-O-butanoyl 1-O,2-O-dihexyl 2-hydroxynonane-1,2,3-tricarboxylate has a molecular weight of 514.70 g/mol, XLogP of 5.81, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-butanoyl 1-O,2-O-dihexyl 2-hydroxynonane-1,2,3-tricarboxylate is sourced from PubChem (CID 10128480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).